OPERA Model Calculation Details: Henry's Law Constant

Structural image of Methyl 3-[2-[methyl(phenylmethyl)amino]ethyl]benzoate
Chemical Identifiers
Preferred name: Methyl 3-[2-[methyl(phenylmethyl)amino]ethyl]benzoate
DTXSID: DTXSID701045345
DTXCID: DTXCID301527280
CASRN: 51352-88-6
Molecular weight: 283.371
Model Results
Model name: OPERA_HL
Model source: OPERA2.8
Property name: Henry's Law Constant
Property description: Henry's law volatility constant (Hv). A common way to define a Hv is dividing the partial pressure by the aqueous-phase concentration
Experimental value: Experimental value from OPERA2.8
 N/A
Predicted value: Predicted value from the model
1.07E-08 atm-m3/mole
Confidence level:  Confidence level is calculated from the accuracy of the predictions of the five nearest neighbors weighted by their distance to the query chemical
0.593
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) and fair local representation (0.4 ≤
Local AD index Local applicability domain index is relative to the similarity of the query chemical to its five nearest neighbors from the training set
= 0.506 ≤ 0.6)
Model Performance
Henry's Law Constant Model Results Histogram of Henry's Law Constant Data
Weighted kNN model statistics
Training (75%) 5-fold CV (75%) Test (25%)
R2 RMSE Q2 RMSE R2 RMSE
0.84 1.91 0.84 1.96 0.85 1.82

Model summary in QSAR Model Reporting Format (QMRF)
Nearest Neighbors from Model Knowledge Base
Neighbor: 1
Measured:  7.94E-09 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 3.47E-08  atm-m3/mole

Structural image of Pretilachlor
Pretilachlor

 Neighbor: 2
Measured:  5.13E-08 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 7.76E-09  atm-m3/mole

Structural image of Butachlor
Butachlor

 Neighbor: 3
Measured:  8.91E-09 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.10E-08  atm-m3/mole

Structural image of Metolachlor
Metolachlor

 Neighbor: 4
Measured:  8.32E-09 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.26E-08  atm-m3/mole

Structural image of Alachlor
Alachlor

 Neighbor: 5
Measured:  5.62E-10 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.70E-08  atm-m3/mole

Structural image of Metazachlor
Metazachlor